Crystallography Open Database

Information card for entry 7112649

Preview

Coordinates	7112649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C260 H316 N12 Ni20 O132 S24
Calculated formula	C260 H284 N12 Ni20 O132 S24
SMILES	c12c3cc(C(C)(C)C)cc1S1(=O)c4c5[O]6[Ni]789([O]=1)[O]1%10[Ni]%11%12%136[O]=S(=O)(c5cc(c4)C(C)(C)C)c4c5[O]%11[Ni]6%11%14%10[O]%10[Ni]1%15([O]29)([O]=S3(=O)c2c%10c(S(=[O]6)(=O)c5cc(c4)C(C)(C)C)cc(c2)C(C)(C)C)[O]=C(O%14)c2cc(cc(S(=O)(=O)[O-])c2)C2=[O][Ni]3456[O]9[Ni]%10%14%16%17[O]%18[Ni]%19%20%21([O]4%10[Ni]4%10(O2)([O]=C(O%19)c2cc(cc(S(=O)(=O)[O-])c2)C(=[O]8)O%15)[O]%20c2c8S(=[O]%21)(=O)c%15c%18c(cc(c%15)C(C)(C)C)S(=[O]%14)(=O)c%14c9c(cc(c%14)C(C)(C)C)S(=[O]3)(=O)c3c([O]6%10)c(cc(c3)C(C)(C)C)S(=[O]4)(=O)c2cc(c8)C(C)(C)C)[O]=C(O%16)c2cc(S(=O)(=O)[O-])cc(c2)C2=[O][Ni]3468[O]9%10[Ni]%14%15%16([O]=C(O8)c8cc(S(=O)(=O)[O-])cc(c8)C(=[O]5)O%17)[O]4c4c5S(=[O]%14)(=O)c8c%14c(cc(c8)C(C)(C)C)S8(=O)=[O][Ni]%17%18%10([O]%15%14)[O]%10c%14c(cc(cc8%14)C(C)(C)C)S8(=O)=[O][Ni]9%10(O2)([O]6c2c(S(=[O]3)(=O)c4cc(c5)C(C)(C)C)cc(cc82)C(C)(C)C)[O]=C(O%17)c2cc(cc(S(=O)(=O)[O-])c2)C2=[O][Ni]3456[O]8[Ni]9%10%14([O]=C(O4)c4cc(S(=O)(=O)[O-])cc(c4)C(=[O]7)O%12)[O]4[Ni]7%12%15([O]=C(O%14)c%14cc(S(=O)(=O)[O-])cc(c%14)C(=[O]%13)O%11)[O]59[Ni]59(O2)([O]=C(O%15)c2cc(cc(S(=O)(=O)[O-])c2)C(=[O]%16)O%18)[O]%12c2c%11S(=[O]7)(=O)c7c4c(cc(c7)C(C)(C)C)S(=[O]%10)(=O)c4c8c(cc(c4)C(C)(C)C)S(=[O]6)(=O)c4c([O]35)c(cc(c4)C(C)(C)C)S(=[O]9)(=O)c2cc(c%11)C(C)(C)C.N(C=[O][Ni]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2])(C)C.N(C=[O][Ni]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2])(C)C.N(C=[O][Ni]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2])(C)C.N(C=[O][Ni]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2])(C)C
Title of publication	Modulating guest binding in sulfonylcalixarene-based metal-organic supercontainers
Authors of publication	Feng-Rong Dai; Dustin C. Becht; Zhenqiang Wang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5385
a	21.147 ± 0.004 Å
b	26.432 ± 0.005 Å
c	28.226 ± 0.005 Å
α	107.25 ± 0.002°
β	97.364 ± 0.002°
γ	92.921 ± 0.002°
Cell volume	14877 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2202
Residual factor for significantly intense reflections	0.1972
Weighted residual factors for significantly intense reflections	0.5824
Weighted residual factors for all reflections included in the refinement	0.6248
Goodness-of-fit parameter for all reflections included in the refinement	1.253
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180240 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112649.cif
111528	2014-04-24	cif/ Adding structures of 7112647, 7112648, 7112649 via cif-deposit CGI script.	7112649.cif